【摘 要】
：
Adsorption behaviors of 2-bromothiophene on the Rh(111) surface were discussed with DFT.The results revealed that adsorption at the parallel hol site and bridge
【机 构】
：
Department of Information Technology,Department of Chemistry,State Key Laboratory of Structural Chem
【基金项目】
：
国家自然科学基金;the Natural Science Foundation of Fujian Province;the State Key Laboratory of Structural Chemistry
论文部分内容阅读
Adsorption behaviors of 2-bromothiophene on the Rh(111) surface were discussed with DFT.The results revealed that adsorption at the parallel hol site and bridge site was the most stable.After adsorption,bond length of 2-bromothiophene changed significantly.Molecular plane was distorted,and C-H (Br,S) in the molecule was oblique and upswept against the metal surface.Vertical adsorption site was less stable than the plane adsorption site,but there was no distortion for the thiophene ring after adsorption.Aromaticity of 2-bromothiophene was destroyed at the hol and bridge adsorption sites,and the carbon atom in the thiophene ring presented quasi-sp3 hybridization.After adsorption at the parallel hol,2-bromothiophene obtained 0.86electrons in total,and Rh(111) surface lost 2.08 electrons in all.
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